75 |
|
virtual void initForceField( int ljMixRule ) = 0; |
76 |
|
|
77 |
|
virtual void calcRcut( void ); |
78 |
+ |
virtual void setRcut( double LJrcut ); |
79 |
|
virtual void doForces( int calcPot, int calcStress ); |
80 |
|
|
81 |
< |
void setFortranForceLoop( void (*fsub) doForceLoopList ){ |
81 |
> |
void setFortranForceLoop( doForceLoop_TD fsub ){ |
82 |
|
fortranForceLoop = fsub; |
83 |
|
} |
84 |
|
|
85 |
|
protected: |
86 |
|
|
87 |
|
void initFortran( int ljMixPolicy, int useReactionField ); |
88 |
< |
void (*fortranForceLoop) doForceLoopList; |
88 |
> |
doForceLoop_TD fortranForceLoop; |
89 |
|
|
90 |
|
FILE *frcFile; |
91 |
|
SimInfo* entry_plug; |
176 |
|
double eamRcut; |
177 |
|
}; |
178 |
|
|
179 |
+ |
class WATER : public ForceFields{ |
180 |
+ |
|
181 |
+ |
public: |
182 |
+ |
WATER(); |
183 |
+ |
virtual ~WATER(); |
184 |
+ |
|
185 |
+ |
void readParams(); |
186 |
+ |
void cleanMe( void ); |
187 |
+ |
void initializeAtoms( int nAtoms, Atom** atomArray ); |
188 |
+ |
void initializeBonds( int nBonds, Bond** bondArray, |
189 |
+ |
bond_pair* the_bonds ); |
190 |
+ |
void initializeBends( int nBends, Bend** bendArray, |
191 |
+ |
bend_set* the_bends ); |
192 |
+ |
void initializeTorsions( int nTorsions, Torsion** torsionArray, |
193 |
+ |
torsion_set* the_torsions ); |
194 |
+ |
void initForceField( int ljMixRule ); |
195 |
+ |
|
196 |
+ |
private: |
197 |
+ |
|
198 |
+ |
void fastForward( char* stopText, char* searchOwner ); |
199 |
+ |
void sectionSearch( char* secHead, char* stopText, char* searchOwner ); |
200 |
+ |
|
201 |
+ |
}; |
202 |
+ |
|
203 |
|
#endif |
204 |
|
|